PC-Compounds ::= {
{
id {
id cid 70541828
},
atoms {
aid {
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
17,
18,
19,
20,
21,
22,
23,
24,
25,
26,
27,
28,
29,
30,
31,
32,
33,
34,
35,
36,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46,
47,
48,
49,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
61,
62,
63
},
element {
o,
o,
o,
o,
o,
n,
n,
n,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
2,
3,
3,
4,
4,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
9,
10,
10,
10,
11,
11,
12,
12,
13,
14,
14,
15,
15,
15,
16,
16,
17,
17,
17,
18,
18,
18,
19,
20,
20,
21,
21,
22,
22,
23,
23,
24,
24,
25,
26,
28,
28,
28,
29,
29,
29,
30,
30,
30
},
aid2 {
13,
19,
25,
28,
26,
29,
27,
30,
11,
12,
13,
14,
15,
17,
16,
18,
19,
10,
11,
31,
32,
12,
33,
34,
35,
36,
37,
38,
14,
39,
40,
16,
41,
42,
43,
44,
45,
46,
47,
48,
49,
50,
20,
21,
51,
22,
52,
23,
24,
26,
53,
25,
54,
27,
27,
55,
56,
57,
58,
59,
60,
61,
62,
63
},
order {
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
planar {
left 20,
ltop 19,
lbottom 51,
right 21,
rtop 22,
rbottom 52,
parity any,
type planar
}
},
coords {
{
type {
twod,
computed,
units-unknown
},
aid {
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
17,
18,
19,
20,
21,
22,
23,
24,
25,
26,
27,
28,
29,
30,
31,
32,
33,
34,
35,
36,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46,
47,
48,
49,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
61,
62,
63
},
conformers {
{
x {
{ 53147, 10, -4 },
{ 79128, 10, -4 },
{ 61808, 10, -4 },
{ 96448, 10, -4 },
{ 79128, 10, -4 },
{ 35827, 10, -4 },
{ 53147, 10, -4 },
{ 61808, 10, -4 },
{ 2, 10, 0 },
{ 25, 10, -1 },
{ 26691, 10, -4 },
{ 34782, 10, -4 },
{ 44487, 10, -4 },
{ 44487, 10, -4 },
{ 53147, 10, -4 },
{ 61808, 10, -4 },
{ 61808, 10, -4 },
{ 53147, 10, -4 },
{ 70468, 10, -4 },
{ 70468, 10, -4 },
{ 79128, 10, -4 },
{ 79128, 10, -4 },
{ 87788, 10, -4 },
{ 70468, 10, -4 },
{ 70468, 10, -4 },
{ 87788, 10, -4 },
{ 79128, 10, -4 },
{ 53147, 10, -4 },
{ 105109, 10, -4 },
{ 87788, 10, -4 },
{ 15851, 10, -4 },
{ 14984, 10, -4 },
{ 19336, 10, -4 },
{ 26916, 10, -4 },
{ 29791, 10, -4 },
{ 21675, 10, -4 },
{ 3543, 10, -3 },
{ 40982, 10, -4 },
{ 42366, 10, -4 },
{ 38381, 10, -4 },
{ 51027, 10, -4 },
{ 47042, 10, -4 },
{ 63928, 10, -4 },
{ 67913, 10, -4 },
{ 58708, 10, -4 },
{ 67177, 10, -4 },
{ 64908, 10, -4 },
{ 56247, 10, -4 },
{ 47778, 10, -4 },
{ 50047, 10, -4 },
{ 65098, 10, -4 },
{ 84497, 10, -4 },
{ 93158, 10, -4 },
{ 65098, 10, -4 },
{ 50047, 10, -4 },
{ 47778, 10, -4 },
{ 56247, 10, -4 },
{ 102009, 10, -4 },
{ 110478, 10, -4 },
{ 108209, 10, -4 },
{ 90888, 10, -4 },
{ 93158, 10, -4 },
{ 84688, 10, -4 }
},
y {
{ -48988, 10, -4 },
{ -3988, 10, -4 },
{ 46012, 10, -4 },
{ 46012, 10, -4 },
{ 56012, 10, -4 },
{ -48988, 10, -4 },
{ -28988, 10, -4 },
{ -3988, 10, -4 },
{ -52352, 10, -4 },
{ -61012, 10, -4 },
{ -4492, 10, -3 },
{ -58933, 10, -4 },
{ -43988, 10, -4 },
{ -33988, 10, -4 },
{ -18988, 10, -4 },
{ -13988, 10, -4 },
{ -33988, 10, -4 },
{ 1012, 10, -4 },
{ 1012, 10, -4 },
{ 11012, 10, -4 },
{ 16012, 10, -4 },
{ 26012, 10, -4 },
{ 31012, 10, -4 },
{ 31012, 10, -4 },
{ 41012, 10, -4 },
{ 41012, 10, -4 },
{ 46012, 10, -4 },
{ 41012, 10, -4 },
{ 41012, 10, -4 },
{ 61012, 10, -4 },
{ -47744, 10, -4 },
{ -55996, 10, -4 },
{ -63534, 10, -4 },
{ -66909, 10, -4 },
{ -39551, 10, -4 },
{ -41276, 10, -4 },
{ -65099, 10, -4 },
{ -58933, 10, -4 },
{ -28162, 10, -4 },
{ -35064, 10, -4 },
{ -13162, 10, -4 },
{ -20064, 10, -4 },
{ -19814, 10, -4 },
{ -12911, 10, -4 },
{ -39357, 10, -4 },
{ -37088, 10, -4 },
{ -28618, 10, -4 },
{ 6382, 10, -4 },
{ 4112, 10, -4 },
{ -4357, 10, -4 },
{ 14112, 10, -4 },
{ 12912, 10, -4 },
{ 27912, 10, -4 },
{ 27912, 10, -4 },
{ 46382, 10, -4 },
{ 37912, 10, -4 },
{ 35643, 10, -4 },
{ 35643, 10, -4 },
{ 37912, 10, -4 },
{ 46382, 10, -4 },
{ 55643, 10, -4 },
{ 64112, 10, -4 },
{ 66382, 10, -4 }
},
style {
annotation {
crossed,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
20,
22,
22,
23,
24,
25,
26
},
aid2 {
21,
23,
24,
26,
25,
27,
27
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.11.26"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 565, 10, 0 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 6
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 0
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 10
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value binary '00000371F07B38000000000000000000000000000001600000003000
00000000000000010000001E00000000000C04C198063206830004008802215210008208002020
000888008E88C80D672284B13A94302225C6158AA98780E01C0E20000108000040004000021000
008000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "N-methyl-N-[2-[methyl-(2-oxo-2-pyrrolidin-1-yl-ethyl)amino
]ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "N-methyl-N-[2-[methyl-[2-oxo-2-(1-pyrrolidinyl)ethyl]amino
]ethyl]-3-(3,4,5-trimethoxyphenyl)-2-propenamide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "N-methyl-N-[2-[methyl-(2-oxo-2-pyrrolidin-1-
ylethyl)amino]ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "N-methyl-N-[2-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]
ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "N-methyl-N-[2-[methyl-(2-oxidanylidene-2-pyrrolidin-1-yl-e
thyl)amino]ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "N-[2-[(2-keto-2-pyrrolidino-ethyl)-methyl-amino]ethyl]-N-m
ethyl-3-(3,4,5-trimethoxyphenyl)acrylamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C22H33N3O5/c1-23(16-21(27)25-10-6-7-11-25)12-13-2
4(2)20(26)9-8-17-14-18(28-3)22(30-5)19(15-17)29-4/h8-9,14-15H,6-7,10-13,16H2,1
-5H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "LVANSHREZCXRDE-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 18, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "419.24202116"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C22H33N3O5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "419.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CN(CCN(C)C(=O)C=CC1=CC(=C(C(=C1)OC)OC)OC)CC(=O)N2CCCC2"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CN(CCN(C)C(=O)C=CC1=CC(=C(C(=C1)OC)OC)OC)CC(=O)N2CCCC2"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 716, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "419.24202116"
}
},
count {
heavy-atom 30,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 1,
bond-chiral-def 0,
bond-chiral-undef 1,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}